methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C48H59N9O6 — CID 123264356

About methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 123264356) has the molecular formula C48H59N9O6 and a molecular weight of 858.06 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 123264356
• Molecular Formula: C48H59N9O6
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.46
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5CNC([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C48H59N9O6/c1-7-28(4)41(55-47(61)63-6)45(59)56-25-29(22-49)18-38(56)42-50-24-37(53-42)35-15-14-33-19-32(12-13-34(33)20-35)30-8-10-31(11-9-30)36-23-51-43(52-36)39-21-48(16-17-48)26-57(39)44(58)40(27(2)3)54-46(60)62-5/h8-15,19-20,24,27-29,36,38-41,43,51-52H,7,16-18,21,23,25-26H2,1-6H3,(H,50,53)(H,54,60)(H,55,61)/t28-,29+,36?,38-,39-,40-,41-,43?/m0/s1
• InChIKey: NMHRPOIBNGXASR-VYCVZPCSSA-N
• XLogP: 6.40
• TPSA: 193.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 123264356) is methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(C5CNC([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NMHRPOIBNGXASR-VYCVZPCSSA-N. The full InChI is InChI=1S/C48H59N9O6/c1-7-28(4)41(55-47(61)63-6)45(59)56-25-29(22-49)18-38(56)42-50-24-37(53-42)35-15-14-33-19-32(12-13-34(33)20-35)30-8-10-31(11-9-30)36-23-51-43(52-36)39-21-48(16-17-48)26-57(39)44(58)40(27(2)3)54-46(60)62-5/h8-15,19-20,24,27-29,36,38-41,43,51-52H,7,16-18,21,23,25-26H2,1-6H3,(H,50,53)(H,54,60)(H,55,61)/t28-,29+,36?,38-,39-,40-,41-,43?/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 858.06 g/mol, XLogP of 6.40, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazolidin-4-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123264356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).